Molecule card · MolClass #5702

82389-37-5

82389-37-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5702
InChIKey: YCFFVRPHPWIPTD-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccc(cc1)c2ccccc2)C4OC4(c3ccccc3)
Standard InChI: InChI=1S/C21H16O2/c22-19(21-20(23-21)18-9-5-2-6-10-18)17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1-14,20-21H
Stored Murcko scaffold: O1C([CH]c2ccc(cc2)-c3ccccc3)C1c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.027; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 82389-37-5